Binding information for 1ke5_ligand.mol2(FDBF04099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ke5_ligand.mol2 | 1ke5 | 0.8 | -9.02 | N1C(=O)/C(=C\Nc2ccc(cc2)S(=O)(=O)NC)/c2ccccc12 | 24 |
Structure and binding mode of 1ke5_ligand.mol2(FDBF04099)
Important binding residues for 1ke5_ligand.mol2(FDBF04099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ke5 | ILE10 | -1.79 | -0.88 | -2.67 | 0.92 | -1.74 |
| 1ke5 | VAL18 | -1.09 | -0.09 | -1.18 | -0.15 | -1.33 |
| 1ke5 | ALA31 | -0.97 | -0.08 | -1.05 | 0.04 | -1.01 |
| 1ke5 | PHE80 | -1.21 | 0.13 | -1.08 | 0.05 | -1.03 |
| 1ke5 | GLU81 | -0.57 | -3.04 | -3.61 | 1.83 | -1.77 |
| 1ke5 | PHE82 | -1.46 | -1.86 | -3.32 | 0.53 | -2.79 |
| 1ke5 | LEU83 | -1.01 | -3.25 | -4.26 | 2.41 | -1.85 |
| 1ke5 | GLN85 | -1.70 | -2.72 | -4.42 | 1.42 | -3.00 |
| 1ke5 | LYS88 | -0.13 | 0.25 | 0.12 | -0.47 | -0.35 |
| 1ke5 | LYS89 | -1.44 | -10.64 | -12.08 | 9.40 | -2.68 |
| 1ke5 | LEU134 | -1.90 | -0.31 | -2.21 | 0.07 | -2.15 |
| 1ke5 | ALA144 | -0.81 | -0.05 | -0.86 | -0.16 | -1.02 |
